4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide

C18H20N4O5S — CID 20912177

IUPAC4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2noc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C18H20N4O5S/c1-25-15-8-5-13(11-16(15)26-2)17-21-18(27-22-17)20-10-9-12-3-6-14(7-4-12)28(19,23)24/h3-8,11H,9-10H2,1-2H3,(H2,19,23,24)(H,20,21,22)
InChIKeyANDBAGWXLUJVLC-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.06
Rot. Bonds8

About 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide

4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 20912177) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID20912177
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2noc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C18H20N4O5S/c1-25-15-8-5-13(11-16(15)26-2)17-21-18(27-22-17)20-10-9-12-3-6-14(7-4-12)28(19,23)24/h3-8,11H,9-10H2,1-2H3,(H2,19,23,24)(H,20,21,22)
InChIKeyANDBAGWXLUJVLC-UHFFFAOYSA-N
XLogP2.06
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342229
3-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342168
3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine
CID 46276315
4-[2-[[4-(3,4-dimethoxyphenyl)-3-oxopyrazin-2-yl]amino]ethyl]benzenesulfonamide
CID 20941642
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline
CID 140927841
4-[2-[[6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922514
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 60615860

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide (CID 20912177) is 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide is COc1ccc(-c2noc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1OC.
What is the InChIKey of 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ANDBAGWXLUJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-25-15-8-5-13(11-16(15)26-2)17-21-18(27-22-17)20-10-9-12-3-6-14(7-4-12)28(19,23)24/h3-8,11H,9-10H2,1-2H3,(H2,19,23,24)(H,20,21,22).
What are the key properties of 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 20912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).